[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C56H69NO16 — CID 123968180

About [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 123968180) has the molecular formula C56H69NO16 and a molecular weight of 1012.16 g/mol. Its IUPAC name is [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 123968180
• Molecular Formula: C56H69NO16
• Molecular Weight: 1012.16 g/mol
• Exact Mass: 1011.46
• IUPAC Name: [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OC(=O)c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)cc5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5
• InChI: InChI=1S/C56H69NO16/c1-29(2)11-10-20-54(8)21-19-35-46(71-54)34(17-12-30(3)4)48-39(47(35)70-51(65)32-13-15-33(16-14-32)68-52-45(62)44(61)42(59)37(28-58)69-52)43(60)40-41(57-23-25-67-26-24-57)36-27-38-53(6,7)73-55(49(36)63,56(38,40)72-48)22-18-31(5)50(64)66-9/h11-16,18-19,21,36-38,40-42,44-45,52,58-59,61-62H,10,17,20,22-28H2,1-9H3/t36?,37-,38?,40?,41?,42-,44-,45-,52-,54?,55?,56?/m1/s1
• InChIKey: OPEMXQXVZXRTOO-MAAAVVIDSA-N
• XLogP: 5.41
• TPSA: 226.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.16
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 123968180) is [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is COC(=O)C(C)=CCC12OC(C)(C)C3CC(C1=O)C(N1CCOCC1)C1C(=O)c4c(OC(=O)c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]6O)cc5)c5c(c(CC=C(C)C)c4OC132)OC(C)(CCC=C(C)C)C=C5.

What is the InChIKey of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is OPEMXQXVZXRTOO-MAAAVVIDSA-N. The full InChI is InChI=1S/C56H69NO16/c1-29(2)11-10-20-54(8)21-19-35-46(71-54)34(17-12-30(3)4)48-39(47(35)70-51(65)32-13-15-33(16-14-32)68-52-45(62)44(61)42(59)37(28-58)69-52)43(60)40-41(57-23-25-67-26-24-57)36-27-38-53(6,7)73-55(49(36)63,56(38,40)72-48)22-18-31(5)50(64)66-9/h11-16,18-19,21,36-38,40-42,44-45,52,58-59,61-62H,10,17,20,22-28H2,1-9H3/t36?,37-,38?,40?,41?,42-,44-,45-,52-,54?,55?,56?/m1/s1.

What are the key properties of [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 1012.16 g/mol, XLogP of 5.41, 14 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [19-(4-methoxy-3-methyl-4-oxobut-2-enyl)-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-16-morpholin-4-yl-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12-tetraen-12-yl] 4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 123968180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).